[
  {
    "molid": "mol344",
    "smiles": "CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1",
        "std_free_energy": -7.767208576202393,
        "relative_population": 0.9419498312637989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+](c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1",
        "std_free_energy": -2.2394111156463623,
        "relative_population": 0.05767435033359109
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1",
        "std_free_energy": -5.032016277313232,
        "relative_population": 0.941446668644688
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1",
        "std_free_energy": -4.492708206176758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]